methyl 2-isocyano-2-phenylacetate

C10H9NO2 — CID 2759464

IUPACmethyl 2-isocyano-2-phenylacetate
SMILES[C-]#[N+]C(C(=O)OC)c1ccccc1
InChIInChI=1S/C10H9NO2/c1-11-9(10(12)13-2)8-6-4-3-5-7-8/h3-7,9H,2H3
InChIKeySKSIHYZCBHLEOB-UHFFFAOYSA-N
MW175.19 g/mol
LogP1.82
Rot. Bonds2

About methyl 2-isocyano-2-phenylacetate

methyl 2-isocyano-2-phenylacetate (PubChem CID 2759464) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is methyl 2-isocyano-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-isocyano-2-phenylacetate
PubChem CID2759464
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Namemethyl 2-isocyano-2-phenylacetate
SMILES[C-]#[N+]C(C(=O)OC)c1ccccc1
InChIInChI=1S/C10H9NO2/c1-11-9(10(12)13-2)8-6-4-3-5-7-8/h3-7,9H,2H3
InChIKeySKSIHYZCBHLEOB-UHFFFAOYSA-N
XLogP1.82
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-isocyano-2-phenylacetate?
The IUPAC name of methyl 2-isocyano-2-phenylacetate (CID 2759464) is methyl 2-isocyano-2-phenylacetate.
What is the SMILES notation for methyl 2-isocyano-2-phenylacetate?
The canonical SMILES for methyl 2-isocyano-2-phenylacetate is [C-]#[N+]C(C(=O)OC)c1ccccc1.
What is the InChIKey of methyl 2-isocyano-2-phenylacetate?
The InChIKey is SKSIHYZCBHLEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c1-11-9(10(12)13-2)8-6-4-3-5-7-8/h3-7,9H,2H3.
What are the key properties of methyl 2-isocyano-2-phenylacetate?
methyl 2-isocyano-2-phenylacetate has a molecular weight of 175.19 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-isocyano-2-phenylacetate is sourced from PubChem (CID 2759464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).